2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol

C24H36N8O4 — CID 162028303

IUPAC2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol
SMILESCc1ccc2c(c1)nnn2CN(CCO)CCO.Cc1cccc2c1nnn2CN(CCO)CCO
InChIInChI=1S/2C12H18N4O2/c1-10-2-3-12-11(8-10)13-14-16(12)9-15(4-6-17)5-7-18;1-10-3-2-4-11-12(10)13-14-16(11)9-15(5-7-17)6-8-18/h2-3,8,17-18H,4-7,9H2,1H3;2-4,17-18H,5-9H2,1H3
InChIKeyYVRILGLINRMGFV-UHFFFAOYSA-N
MW500.60 g/mol
LogP-0.03
Rot. Bonds12

About 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol

2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol (PubChem CID 162028303) has the molecular formula C24H36N8O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol
PubChem CID162028303
Molecular FormulaC24H36N8O4
Molecular Weight500.60 g/mol
Exact Mass500.29
IUPAC Name2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol
SMILESCc1ccc2c(c1)nnn2CN(CCO)CCO.Cc1cccc2c1nnn2CN(CCO)CCO
InChIInChI=1S/2C12H18N4O2/c1-10-2-3-12-11(8-10)13-14-16(12)9-15(4-6-17)5-7-18;1-10-3-2-4-11-12(10)13-14-16(11)9-15(5-7-17)6-8-18/h2-3,8,17-18H,4-7,9H2,1H3;2-4,17-18H,5-9H2,1H3
InChIKeyYVRILGLINRMGFV-UHFFFAOYSA-N
XLogP-0.03
TPSA148.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

1-(5-methylbenzotriazol-1-yl)-N,N-bis[(5-methylbenzotriazol-1-yl)methyl]methanamine
CID 4311938
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
1-ethyl-4-methylbenzotriazole
CID 121401272
N,N-dimethyl-2-(4-methylbenzotriazol-1-yl)ethanamine
CID 175951932
N',N'-dibutyl-N-[(4-methylbenzotriazol-1-yl)methyl]propane-1,3-diamine
CID 91491152
4-methyl-1-prop-2-enylbenzotriazole
CID 134239382
3-(4-methylbenzotriazol-1-yl)propanoic acid
CID 170854505
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
N-[(5-methylbenzotriazol-1-yl)methyl]naphthalen-1-amine
CID 828169
ethyl 2-(5-methylbenzotriazol-1-yl)acetate
CID 71658803
1-ethyl-N-(2-hydroxyethyl)-N-methylbenzotriazole-5-carboxamide
CID 60740881
2-(5-methylbenzotriazol-2-yl)ethanol
CID 83968941

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol (CID 162028303) is 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol is Cc1ccc2c(c1)nnn2CN(CCO)CCO.Cc1cccc2c1nnn2CN(CCO)CCO.
What is the InChIKey of 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol?
The InChIKey is YVRILGLINRMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N4O2/c1-10-2-3-12-11(8-10)13-14-16(12)9-15(4-6-17)5-7-18;1-10-3-2-4-11-12(10)13-14-16(11)9-15(5-7-17)6-8-18/h2-3,8,17-18H,4-7,9H2,1H3;2-4,17-18H,5-9H2,1H3.
What are the key properties of 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol?
2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol has a molecular weight of 500.60 g/mol, XLogP of -0.03, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[(4-methylbenzotriazol-1-yl)methyl]amino]ethanol;2-[2-hydroxyethyl-[(5-methylbenzotriazol-1-yl)methyl]amino]ethanol is sourced from PubChem (CID 162028303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).